3M2R
Structural Insight into Methyl-Coenzyme M Reductase Chemistry using Coenzyme B Analogues
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.90020 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 82.016, 118.260, 122.387 |
| Unit cell angles | 90.00, 91.84, 90.00 |
Refinement procedure
| Resolution | 20.490 - 1.300 |
| R-factor | 0.14435 |
| Rwork | 0.143 |
| R-free | 0.16560 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.033 |
| RMSD bond angle | 2.693 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC (5.5.0072) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.350 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.055 | 0.329 |
| Number of reflections | 553755 | |
| <I/σ(I)> | 22.3 | 3.588 |
| Completeness [%] | 97.1 | 78.1 |
| Redundancy | 3.6 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 282 | PEG 400, magnesium acetate, vapor diffusion, sitting drop, temperature 282K |
